skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on RbNiW(OF)3 by Materials Project

Abstract

RbWNi(OF)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Rb–F bond lengths. W6+ is bonded to four O2- and two equivalent F1- atoms to form WO4F2 octahedra that share corners with two equivalent WO4F2 octahedra and corners with four equivalent NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There is two shorter (1.84 Å) and two longer (1.95 Å) W–O bond length. Both W–F bond lengths are 2.00 Å. Ni2+ is bonded to two equivalent O2- and four F1- atoms to form NiO2F4 octahedra that share corners with two equivalent NiO2F4 octahedra and corners with four equivalent WO4F2 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. Both Ni–O bond lengths are 1.96 Å. There are two shorter (2.05 Å) and two longer (2.16 Å) Ni–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ni2+more » atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+, one W6+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Ni2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-694996
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; RbNiW(OF)3; F-Ni-O-Rb-W
OSTI Identifier:
1284765
DOI:
10.17188/1284765

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on RbNiW(OF)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284765.
Persson, Kristin, & Project, Materials. Materials Data on RbNiW(OF)3 by Materials Project. United States. doi:10.17188/1284765.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on RbNiW(OF)3 by Materials Project". United States. doi:10.17188/1284765. https://www.osti.gov/servlets/purl/1284765. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1284765,
title = {Materials Data on RbNiW(OF)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {RbWNi(OF)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Rb–F bond lengths. W6+ is bonded to four O2- and two equivalent F1- atoms to form WO4F2 octahedra that share corners with two equivalent WO4F2 octahedra and corners with four equivalent NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There is two shorter (1.84 Å) and two longer (1.95 Å) W–O bond length. Both W–F bond lengths are 2.00 Å. Ni2+ is bonded to two equivalent O2- and four F1- atoms to form NiO2F4 octahedra that share corners with two equivalent NiO2F4 octahedra and corners with four equivalent WO4F2 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. Both Ni–O bond lengths are 1.96 Å. There are two shorter (2.05 Å) and two longer (2.16 Å) Ni–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ni2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+, one W6+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Ni2+ atoms.},
doi = {10.17188/1284765},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: